Articles written in Journal of Chemical Sciences
Volume 119 Issue 5 September 2007 pp 565-570
In this study we present ab initio Hartree Fock molecular orbital calculations with complete geometry optimizations on some phenylalkylamines (PAAs) that are clinically used as antiarrhythmic drugs. Pharmacophoric features of PAAs have been derived. An explanation of potency regulation in PAAs has been suggested based on ion capturing vs. ion holding by the drug. Ion capturing by the drug is always electrostatically highly favourable but has to be analysed in terms of conformational changes required and physiological accessibility of the situation. Our results also seem to offer an explanation for inhibitory effect of Ca2+ ion concentration on binding affinity of PAAs.
Volume 134, 2022
Continuous Article Publishing mode
Click here for Editorial Note on CAP Mode